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ASINEX-ZINC06680765

 MMsINC code: MMs00444485
Type: Ionized
Formula: C18H19N2O5S2-
SMILES:   s1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C18H20N2O5S2/c21-17(19-14-7-5-6-13(10-14)18(22)23)16-11-15(12-26-16)27(24,25)20-8-3-1-2-4-9-20/h5-7,10-12H,1-4,8-9H2,(H,19,21)(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=36.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -4.26087  SlogP: 1.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511698  Sterimol/B1: 2.80377  Sterimol/B2: 3.61825  Sterimol/B3: 5.64504
  Sterimol/B4: 6.39293  Sterimol/L: 18.2902 
 
 Surface and Volume Properties
  Accessible surface: 630.896  Positive charged surface: 318.907  Negative charged surface: 311.989  Volume: 352.25
  Hydrophobic surface: 440.902  Hydrophilic surface: 189.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs00444484
ASINEX-ZINC06680765